6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine

C20H14FNS — CID 143446684

IUPAC6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
SMILESCc1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C20H14FNS/c1-13-6-11-19-17(12-13)22-20(14-7-9-15(21)10-8-14)16-4-2-3-5-18(16)23-19/h2-12H,1H3
InChIKeyZNCPRIBHUPHAKR-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.77
Rot. Bonds1

About 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine

6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine (PubChem CID 143446684) has the molecular formula C20H14FNS and a molecular weight of 319.40 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
PubChem CID143446684
Molecular FormulaC20H14FNS
Molecular Weight319.40 g/mol
Exact Mass319.08
IUPAC Name6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine
SMILESCc1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2
InChIInChI=1S/C20H14FNS/c1-13-6-11-19-17(12-13)22-20(14-7-9-15(21)10-8-14)16-4-2-3-5-18(16)23-19/h2-12H,1H3
InChIKeyZNCPRIBHUPHAKR-UHFFFAOYSA-N
XLogP5.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine (CID 143446684) is 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine is Cc1ccc2c(c1)N=C(c1ccc(F)cc1)c1ccccc1S2.
What is the InChIKey of 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine?
The InChIKey is ZNCPRIBHUPHAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FNS/c1-13-6-11-19-17(12-13)22-20(14-7-9-15(21)10-8-14)16-4-2-3-5-18(16)23-19/h2-12H,1H3.
What are the key properties of 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine?
6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine has a molecular weight of 319.40 g/mol, XLogP of 5.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-3-methylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 143446684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).